2-[methyl({4-methyl-5-[1-(pyrimidin-2-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amino]ethan-1-ol

• ChemBase编号: 581589
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: n1(c(nnc1C1CCN(c2ncccn2)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C16H25N7O/c1-21(10-11-24)12-14-19-20-15(22(14)2)13-4-8-23(9-5-13)16-17-6-3-7-18-16/h3,6-7,13,24H,4-5,8-12H2,1-2H3
• InChIKey: JBQOZLHAWZCEMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl({4-methyl-5-[1-(pyrimidin-2-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amino]ethan-1-ol
• IUPAC传统名: 2-[methyl({4-methyl-5-[1-(pyrimidin-2-yl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)amino]ethanol
• 别名: 2-(methyl{[4-methyl-5-(1-pyrimidin-2-ylpiperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.593013
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2358202
• LogD (pH = 7.4): -0.3410141
• Log P: -0.30145216
• 摩尔折射率: 95.5635 cm^3
• 极化性: 34.903458 Å^3
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.88
• LOG S: -1.36
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 6